A multiconfiguration relativistic DIRAC-FOCK program

Desclaux, J. P.

doi:10.1016/0010-4655(75)90054-5

Cited by 1,542 publications

(570 citation statements)

References 5 publications

Supporting

Mentioning

556

Contrasting

Unclassified

Order By: Relevance

“…More details can be found in, e.g., [32][33][34][35][36][37]. The total wavefunction is calculated with the help of the variational principle.…”

Section: Dirac-fock Calculationsmentioning

confidence: 99%

“…They often lead to very large numbers of configurations, even at the Dirac-Fock level, which require several tens of gigabytes of memory, as well as storage requirements for the angular coefficients, if calculations take into account the full Breit operator. For that reason, previous calculations have been often limited to the so-called "average level" (AL) mode, where the energy functional is of the form [32,33] …”

Section: Dirac-fock Calculationsmentioning

confidence: 99%

See 1 more Smart Citation

Are MCDF calculations 101% correct in the super-heavy elements range?

2011

View full text Add to dashboard Cite

We explore QED and many-body effects in superheavy elements up to Z = 173 using the multiconfiguration Dirac-Fock method. We study the effect of going beyond the average-level approximation on the determination of the ground state of element 140, and compare with the recent work of Pekka Pyykkö on the periodic table for super heavy elements [1]. We confirm that QED corrections are of the order of 1% on ionization energies. We show that the atomic number at which the 1s shell dives into the negative energy continuum is 173, and is not affected by the approximation employed to evaluate the electron-electron interaction.

show abstract

“…More details can be found in, e.g., [32][33][34][35][36][37]. The total wavefunction is calculated with the help of the variational principle.…”

Section: Dirac-fock Calculationsmentioning

confidence: 99%

Section: Dirac-fock Calculationsmentioning

confidence: 99%

Are MCDF calculations 101% correct in the super-heavy elements range?

2011

View full text Add to dashboard Cite

show abstract

“…In 1973, Desclaux [9] published complete DHF studies of atoms with Z = 1-120 and Mann and Waber [10] published DHF studies of the lanthanides, including effects of the Breit interaction. The DHF equations remain as the starting point for relativistic many-body studies of atoms and versatile multiconfiguration DHF codes are publically available; notably the codes of Desclaux [11] and Grant et al [12].…”

Section: Introduction and Overviewmentioning

confidence: 99%

All-Order Methods for Relativistic Atomic Structure Calculations

Safronova¹,

Johnson²

2008

Advances in Atomic, Molecular, and Optical Physics

116

View full text Add to dashboard Cite

All-order extensions of relativistic atomic many-body perturbation theory are described and applied to predict properties of heavy atoms. Limitations of relativistic many-body perturbation theory are first discussed and the need for all-order calculations is established. An account is then given of relativistic all-order calculations based on a linearized version of the coupled-cluster expansion. This account is followed by a review of applications to energies, transition matrix elements, and hyperfine constants. The need for extensions of the linearized coupled-cluster method is discussed in light of accuracy limits, the availability of new computational resources, and precise modern experiments. For monovalent atoms, calculations that include nonlinear terms and triple excitations in the coupled-cluster expansion are described. For divalent atoms, results from second-and third-order perturbation theory calculations are given, along with results from configuration-interaction calculations and mixed configuration interaction-many-body perturbation theory calculations. Finally, applications of all-order methods to atomic parity nonconservation, polarizabilities, C 3 and C 6 coefficients, and isotope shifts are given.

show abstract

“…[7] over ref. [6] was, that the electron wave functions for Holmium and for Dysprosium have been calculated in these nuclei (Z=67 and Z=66) selfconsistently in a fully relativistic and antisymmetrized Dirac-Hartree-Fock approach [8,9,10] and not in Xenon (Z=54) as by Carlson and Nestor [11,12], results used by Robertson [6]. Due to the additional occupied states in Holmium and Dysprosium more two-hole states are allowed.…”

mentioning

confidence: 99%

“…In the literature one uses often the Vatai approximation [23,24]: Exchange corrections have been neglected already in eq. (9). In addition one assumes, that the overlaps of electron wave functions in the parent and the daughter atom with the same quantum numbers can be approximated by unity.…”

mentioning

confidence: 99%

Determination of the neutrino mass by electron capture inHo163and the role of the three-hole states inDy163

et al. 2015

View full text Add to dashboard Cite

Determination of the neutrino mass by electron capture in 163 Holmium and the role of the three-hole states in 163 Dysprosium. March 1, 2018Abstract 163 Ho to 163 Dy is probably due to the small Q value of about 2.5 keV the best case to determine the neutrino mass by electron capture. The energy of the Q value is distributed between the excitation of Dysprosium (and the neglected small recoil of Holmium) and the relativistic energy of the emitted neutrino including the rest mass. The reduction of the upper end of the deexcitation spectrum of Dysprosium below the Q value allows to determine the neutrino mass. The excitation of Dysprosium can be calculated in the sudden approximation of the overlap of the electron wave functions of Holmium minus the captured electron and one-, two-, three-and multiple holeexcitations in Dysprosium. Robertson [R. G. H. Robertson, Phys. Rev. C91, 035504 (2015) and arViv: 1411.2906] and Faessler and Simkovic [Amand Faessler, Fedor Simkovic, accepted for Phys. Rev. C, March 2015 and arXiv: 1501.04338] have calculated the influence of the two-hole states on the Dysprosium spectrum. Here for the first time the influence of the three-hole states on the deexcitation bolometer spectrum of 163 Dysprosium is presented. The electron wave functions and the overlaps are calculated selfconsistently in a fully relativistic and antisymmetrized DiracHartree-Fock approach in Holmium and in Dysprosium. The electron orbitals in Dy are determined including the one-hole states in the selfconsistent iteration. The influence of the three-hole states on the Dy deexcitation (by X-rays and Auger electrons) can hardly be seen. The three-hole states seem not to be relevant for the determination of the electron neutrino mass. IntroductionOne of the most pressing problems in particle physics is the determination of the absolute value of the neutrino mass. The single beta decay, specifically the Triton decay, can give the electron antineutrino mass [1] (present upper limit [2]: mν ≤ 2.2 eV ), while the neutrinoless double beta decay yields the mass of the effective Majorana electron neutrino mass [3], if the transition matrix element can be

show abstract

A multiconfiguration relativistic DIRAC-FOCK program

Cited by 1,542 publications

References 5 publications

Are MCDF calculations 101% correct in the super-heavy elements range?

Are MCDF calculations 101% correct in the super-heavy elements range?

All-Order Methods for Relativistic Atomic Structure Calculations

Determination of the neutrino mass by electron capture inHo163and the role of the three-hole states inDy163

Contact Info

Product

Resources

About